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23594-93-6 | Pyrimido[4,5-e]-1,2,4-triazine-6,8(5H,7H)-dione
CAS No: 23594-93-6 Catalog No: AG002NTU MDL No:
Product Description
Catalog Number:
AG002NTU
Chemical Name:
Pyrimido[4,5-e]-1,2,4-triazine-6,8(5H,7H)-dione
CAS Number:
23594-93-6
Molecular Formula:
C5H3N5O2
Molecular Weight:
165.1096
IUPAC Name:
5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
InChI:
InChI=1S/C5H3N5O2/c11-4-2-3(6-1-7-10-2)8-5(12)9-4/h1H,(H2,6,7,8,9,11,12)
InChI Key:
OZQYBDSYYMPUQB-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2ncnnc2c(=O)[nH]1
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.029g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
165.112g/mol
Monoisotopic Mass:
165.029g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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